
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-87
Date:   Mon Oct  2 15:12:23 2023
Arch:   x86_64
Pid:    1818838
CWD:    /users/home/aes38/Rydberg/new/ethylene/TPSS/ninthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/Real/ninthext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 132*144*148 grid
  Fine grid: 264*288*296 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*296 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.22 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: TPSS

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*296 grid
  Using the TPSS Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 246.92 MiB
  Calculator: 31.93 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.26 MiB
      Arrays: 8.33 MiB
      XC: 0.92 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
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       /      |                                                |  
      /       |                                                |  
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    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
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 |     /                                                /         
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 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 15:13:46   -27.902452  -0.41  -3.84    +0.0000           8
iter:   2 15:13:59   -27.923205  -0.87  -2.70    +0.0000           9
iter:   3 15:16:18   -27.924199  -0.27  -1.79    +0.0000         101
iter:   4 15:16:52   -27.906315  -0.21  -4.36c   +0.0000          24
iter:   5 15:17:08   -27.916237  -0.31  -3.50    +0.0000          11
iter:   6 15:17:49   -27.924853  +0.31  -1.89    +0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter:   7 15:18:14   -27.916889  -0.65  -4.53c   -0.0000           8
iter:   8 15:18:24   -27.921894  -0.58  -2.63    +0.0000           7
iter:   9 15:18:43   -27.905341  -0.58  -3.72    +0.0000          13
iter:  10 15:18:54   -27.918075  -0.65  -3.95    +0.0000           8
iter:  11 15:19:09   -27.944147  -0.78  -2.52    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  12 15:19:29   -27.914561  -0.17  -3.39    -0.0000           8
iter:  13 15:19:40   -27.917856  +0.03  -3.73    -0.0000           8
iter:  14 15:19:52   -27.923268  -0.47  -4.15c   -0.0000           8
iter:  15 15:20:02   -27.924258  -0.49  -2.96    -0.0000           7
iter:  16 15:20:12   -27.925234c -0.53  -3.34    -0.0000           7
iter:  17 15:20:27   -27.924029c -0.08  -2.94    -0.0000          10
iter:  18 15:20:38   -27.923750c -0.03  -3.05    -0.0000           8
iter:  19 15:23:01   -27.926693c -1.44  -1.80    -0.0000         101
iter:  20 15:24:41   -27.778871  +0.53  -0.89    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  21 15:25:44   -27.922494  -0.77  -3.76    +0.0000          34
iter:  22 15:25:54   -27.925933  -1.79  -3.17    -0.0000           7
iter:  23 15:26:04   -27.927303c -1.44  -2.97    -0.0000           7
iter:  24 15:26:19   -27.927123c -1.09  -2.38    +0.0000          11
iter:  25 15:26:29   -27.927787c -2.15  -3.01    +0.0000           7
iter:  26 15:26:38   -27.927896c -3.09  -2.13    +0.0000           6
iter:  27 15:26:46   -27.927947c -2.55  -2.64    +0.0000           6
iter:  28 15:26:50   -27.928036c -2.31  -3.89    +0.0000           2
iter:  29 15:27:01   -27.928084c -1.93  -1.98    +0.0000           8
iter:  30 15:29:22   -27.927997c -1.46  -2.49    -0.0000         101
iter:  31 15:29:36   -27.630177  +1.58  -4.25c   +0.0000          10
iter:  32 15:29:57   -27.919140  -0.44  -4.05c   +0.0000          15
iter:  33 15:30:08   -27.905388  +0.23  -3.59    +0.0000           6
iter:  34 15:30:20   -27.961866  +0.02  -3.73    +0.0000           8
iter:  35 15:30:32   -27.946788  +0.79  -3.98    +0.0000           8
iter:  36 15:30:46   -27.945567  +0.88  -1.87    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  37 15:31:18   -27.758534  +1.15  -4.89c   +0.0000          17
iter:  38 15:31:38   -27.832745  +0.33  -3.66    +0.0000          14
iter:  39 15:31:53   -27.861219  +0.29  -3.56    +0.0000          11
iter:  40 15:32:16   -27.886706  +0.15  -4.04c   +0.0000          16
iter:  41 15:32:32   -27.904921  -0.66  -4.14c   +0.0000          12
iter:  42 15:32:49   -27.906474  -0.45  -4.57c   +0.0000          12
iter:  43 15:33:06   -27.900495c +0.46  -4.55c   +0.0000          12
iter:  44 15:33:24   -27.854536  +0.95  -4.04c   +0.0000          13
iter:  45 15:35:46   -27.924662  -0.08  -1.81    +0.0000         101
iter:  46 15:36:06   -27.904222  +0.39  -3.56    -0.0000          14
iter:  47 15:36:21   -27.918435  -0.36  -3.44    +0.0000          11
iter:  48 15:36:40   -27.773704  +1.39  -3.30    +0.0000          13
iter:  49 15:36:57   -27.922389  -0.05  -2.96    +0.0000          12
iter:  50 15:37:13   -27.930664  -0.62  -3.49    +0.0000          12
iter:  51 15:37:28   -27.938202  +0.10  -1.88    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  52 15:37:52   -27.909388  +0.51  -4.81c   +0.0000           9
iter:  53 15:38:02   -27.925853  -1.12  -3.38    +0.0000           7
iter:  54 15:38:10   -27.926576  -1.12  -2.97    +0.0000           5
iter:  55 15:38:20   -27.926527c -0.81  -4.23c   +0.0000           7
iter:  56 15:38:32   -27.927515c -1.66  -2.73    +0.0000           9
iter:  57 15:40:56   -27.925688c -0.25  -1.79    +0.0000         101
iter:  58 15:43:16   -27.917656  +0.45  -1.82    +0.0000         101
iter:  59 15:43:30   -27.798229  +0.97  -3.51    +0.0000          10
iter:  60 15:43:43   -27.912913  -0.31  -3.42    +0.0000           8
iter:  61 15:46:01   -27.914007  +0.09  -1.86    +0.0000         101
iter:  62 15:46:16   -27.961395  -0.69  -2.08    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  63 15:46:37   -27.905749  -0.06  -3.84    +0.0000           9
iter:  64 15:46:48   -27.917462  -0.19  -4.05c   +0.0000           8
iter:  65 15:47:00   -27.907405  +0.51  -4.83c   +0.0000           8
iter:  66 15:47:10   -27.922474  -0.21  -3.83    +0.0000           7
iter:  67 15:47:19   -27.920150  -0.06  -3.45    +0.0000           6
iter:  68 15:47:34   -27.925858c -0.85  -4.10c   +0.0000          10
iter:  69 15:47:43   -27.926607  -1.72  -2.99    +0.0000           5
iter:  70 15:48:00   -27.923558c +0.01  -3.47    +0.0000          12
iter:  71 15:48:11   -27.924740c -0.23  -2.58    -0.0000           8
iter:  72 15:48:21   -27.924293c -0.21  -3.26    -0.0000           7
iter:  73 15:48:31   -27.927269c -1.77  -2.95    -0.0000           7
iter:  74 15:48:36   -27.925850c -0.48  -3.93    -0.0000           3
iter:  75 15:48:47   -27.925075c -0.26  -3.41    +0.0000           7
iter:  76 15:48:57   -27.927484c -1.13  -3.29    +0.0000           7
iter:  77 15:49:08   -27.927152c -0.77  -3.52    +0.0000           8
iter:  78 15:49:14   -27.927918c -1.55  -3.89    +0.0000           3
iter:  79 15:49:24   -27.928002c -1.24  -2.56    +0.0000           7
iter:  80 15:49:27   -27.927627c -0.76  -3.68    +0.0000           2
iter:  81 15:49:41   -27.927686c -1.26  -4.19c   +0.0000          10
iter:  82 15:49:51   -27.927823c -1.18  -3.77    +0.0000           7
iter:  83 15:50:02   -27.928115c -1.40  -4.24c   +0.0000           8
iter:  84 15:50:06   -27.928320c -2.23  -4.12c   +0.0000           2
iter:  85 15:50:16   -27.928362c -2.65  -2.51    +0.0000           7
iter:  86 15:50:19   -27.928333c -2.23  -4.23c   +0.0000           2
iter:  87 15:52:41   -27.927558c -1.17  -1.80    +0.0000         101
iter:  88 15:53:02   -27.928237c -1.97  -3.47    +0.0000          15
iter:  89 15:53:18   -27.925494c -0.55  -4.29c   +0.0000          12
iter:  90 15:53:49   -27.927607c -1.01  -3.35    +0.0000          21
iter:  91 15:55:11   -27.934020  -0.41  -1.87    +0.0000          60
MOM has detected variational collapse, occupied orbitals have changed
iter:  92 15:55:37   -27.928235  -1.90  -3.58    -0.0000           8
iter:  93 15:55:47   -27.928368c -2.90  -3.14    -0.0000           7
iter:  94 15:55:49   -27.928377c -3.29  -4.72c   -0.0000           1
iter:  95 15:55:52   -27.928380c -2.73  -4.30c   -0.0000           2
iter:  96 15:56:02   -27.928321c -1.93  -3.03    +0.0000           7
iter:  97 15:56:05   -27.928287c -1.74  -4.18c   +0.0000           2
iter:  98 15:56:17   -27.928200c -1.77  -4.01c   +0.0000           8
iter:  99 15:56:25   -27.928378c -2.85  -2.87    -0.0000           6
iter: 100 15:56:35   -27.928400c -3.38  -3.13    +0.0000           5
iter: 101 15:56:37   -27.928407c -3.58  -4.40c   +0.0000           1
iter: 102 15:56:47   -27.928211c -2.07  -3.61    +0.0000           6
iter: 103 15:56:57   -27.928402c -3.60  -3.66    +0.0000           7
iter: 104 15:57:03   -27.928401c -3.53  -2.71    +0.0000           4
iter: 105 15:57:05   -27.928410c -3.66  -4.41c   +0.0000           1
iter: 106 15:57:16   -27.927947c -1.43  -3.41    +0.0000           8
iter: 107 15:57:25   -27.928395c -3.24  -3.22    +0.0000           6
iter: 108 15:57:35   -27.928374c -2.43  -2.93    +0.0000           7
iter: 109 15:57:44   -27.928405c -3.83  -3.55    +0.0000           6
iter: 110 15:57:45   -27.928408c -3.87  -4.81c   +0.0000           1
iter: 111 15:58:10   -27.927277c -1.30  -2.42    +0.0000          17
iter: 112 15:58:40   -27.928662c -1.39  -1.85    +0.0000          21
iter: 113 15:59:37   -27.936527  -0.83  -1.89    +0.0000          40
MOM has detected variational collapse, occupied orbitals have changed
iter: 114 16:00:00   -27.915916  -0.68  -2.93    +0.0000           7
iter: 115 16:00:12   -27.920766  -0.20  -3.23    -0.0000           8
iter: 116 16:00:23   -27.907128  +0.31  -4.49c   -0.0000           8
iter: 117 16:00:33   -27.921250  -0.08  -2.94    +0.0000           7
iter: 118 16:00:40   -27.925133  -0.45  -3.80    -0.0000           5
iter: 119 16:00:46   -27.926506c -0.75  -3.40    +0.0000           4
iter: 120 16:00:51   -27.927658c -1.23  -4.02c   +0.0000           3
iter: 121 16:01:00   -27.926256c -0.61  -3.58    -0.0000           6
iter: 122 16:01:05   -27.928259c -2.35  -3.42    +0.0000           4
iter: 123 16:01:09   -27.928286c -2.18  -4.10c   -0.0000           2
iter: 124 16:01:15   -27.928236c -1.80  -2.78    -0.0000           4
iter: 125 16:01:23   -27.928320c -2.31  -3.40    -0.0000           6
iter: 126 16:01:26   -27.928367c -2.90  -4.14c   -0.0000           2
iter: 127 16:03:46   -27.927891c -1.34  -1.79    -0.0000         101
iter: 128 16:08:30   -27.939420  -1.23  -1.85    -0.0000         101
iter: 129 16:08:50   -26.193734  +2.13  -3.76    +0.0000          14
iter: 130 16:11:09   -25.500423  +2.04  -2.52    -0.0000         101
iter: 131 16:11:23   -26.011039  +1.68  -1.76    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 132 16:11:53   -27.090726  +1.04  -0.97    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 133 16:12:17   -27.684155  +0.54  -3.10    +0.0000           8
iter: 134 16:12:30   -27.318568  +1.87  -4.69c   +0.0000           9
iter: 135 16:14:51   -27.764360  +1.11  -2.10    +0.0000         101
iter: 136 16:15:07   -27.891313  +0.02  -4.39c   +0.0000          11
iter: 137 16:15:21   -27.927397  +0.01  -1.79    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 138 16:15:48   -27.858580  +0.42  -3.52    -0.0000          11
iter: 139 16:16:02   -27.886420  +0.18  -3.30    +0.0000          10
iter: 140 16:16:13   -27.915654  -0.26  -3.44    +0.0000           8
iter: 141 16:16:26   -27.915688  +0.01  -3.56    -0.0000           9
iter: 142 16:16:40   -27.921642c -0.50  -4.24c   +0.0000           9
iter: 143 16:19:00   -27.921159c -0.13  -1.77    +0.0000         101
iter: 144 16:19:10   -27.914167  +0.31  -4.42c   +0.0000           7
iter: 145 16:21:28   -27.927631  -1.34  -1.78    +0.0000         101
iter: 146 16:26:11   -27.926773  -0.63  -1.80    -0.0000         101
iter: 147 16:28:30   -27.894852  +0.68  -1.79    -0.0000         101
iter: 148 16:31:04   -27.922269  -0.02  -3.23    -0.0000           9
iter: 149 16:31:21   -27.927168  -0.18  -3.01    -0.0000          12
iter: 150 16:31:35   -27.912397  +0.28  -1.80    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 151 16:31:59   -27.911680  -0.03  -4.38c   +0.0000           8
iter: 152 16:32:10   -27.923648  -0.43  -4.46c   +0.0000           6
iter: 153 16:34:30   -27.924773  -0.59  -1.82    +0.0000         101
iter: 154 16:34:44   -27.927250c -0.66  -4.29c   +0.0000          10
iter: 155 16:34:57   -27.550511  +1.15  -4.19c   +0.0000           9
iter: 156 16:35:08   -27.912640  -0.13  -3.87    +0.0000           8
iter: 157 16:37:30   -27.897583  -0.06  -1.82    +0.0000         101
iter: 158 16:37:48   -27.927270  -1.44  -4.74c   +0.0000          11
iter: 159 16:37:58   -27.927791  -2.09  -3.71    +0.0000           7
iter: 160 16:38:07   -27.927839c -1.61  -3.88    +0.0000           6
iter: 161 16:38:17   -27.927586c -1.07  -2.45    +0.0000           7
iter: 162 16:38:23   -27.928057c -1.88  -3.49    +0.0000           4
iter: 163 16:38:27   -27.928186c -1.94  -4.23c   +0.0000           3
iter: 164 16:38:34   -27.925265c -0.37  -3.33    +0.0000           5
iter: 165 16:38:44   -27.928175c -1.57  -3.92    +0.0000           6
iter: 166 16:38:47   -27.928369c -3.17  -4.27c   +0.0000           2
iter: 167 16:38:50   -27.928345c -2.21  -4.14c   +0.0000           2
iter: 168 16:38:58   -27.928351c -2.25  -3.42    +0.0000           5
iter: 169 16:39:10   -27.928346c -2.53  -3.71    +0.0000           7
iter: 170 16:39:14   -27.928398c -2.90  -3.98    +0.0000           3
iter: 171 16:39:21   -27.928355c -2.14  -3.69    +0.0000           5
iter: 172 16:39:25   -27.928407c -3.60  -4.18c   +0.0000           2
iter: 173 16:39:30   -27.928407c -3.56  -3.88    +0.0000           4
iter: 174 16:39:36   -27.928410c -3.72  -3.97    +0.0000           4
iter: 175 16:39:42   -27.928409c -3.64  -3.16    +0.0000           4
iter: 176 16:39:45   -27.928412c -4.01  -4.25c   +0.0000           2
iter: 177 16:39:54   -27.928376c -2.54  -3.14    +0.0000           6
iter: 178 16:40:00   -27.928412c -4.06  -2.75    +0.0000           4
iter: 179 16:40:03   -27.928414c -4.28  -4.22c   +0.0000           2
iter: 180 16:40:15   -27.928386c -2.76  -3.52    +0.0000           7
iter: 181 16:40:25   -27.928411c -4.20  -3.32    +0.0000           7
iter: 182 16:40:27   -27.928412c -4.38  -4.73c   +0.0000           1
iter: 183 16:40:35   -27.928382c -2.71  -4.58c   +0.0000           6
iter: 184 16:40:45   -27.928413c -4.44  -3.59    +0.0000           7
iter: 185 16:40:48   -27.928413c -4.37  -4.36c   +0.0000           2
iter: 186 16:40:54   -27.928395c -2.87  -3.06    +0.0000           4
iter: 187 16:41:00   -27.928413c -4.08  -3.23    +0.0000           4
iter: 188 16:41:07   -27.928412c -4.06  -3.64    +0.0000           4
iter: 189 16:41:15   -27.928412c -4.57  -3.98    +0.0000           4
iter: 190 16:41:18   -27.928413c -4.18  -4.37c   +0.0000           2
iter: 191 16:41:21   -27.928410c -3.43  -4.07c   +0.0000           2
iter: 192 16:41:23   -27.928413c -4.18  -4.95c   +0.0000           1
iter: 193 16:41:29   -27.928406c -3.51  -3.15    +0.0000           4
iter: 194 16:41:39   -27.922547c -0.33  -2.43    +0.0000           7
iter: 195 16:41:49   -27.928407c -3.50  -2.96    +0.0000           7
iter: 196 16:41:50   -27.928408c -3.71  -4.97c   +0.0000           1
iter: 197 16:41:54   -27.928412c -3.60  -4.07c   +0.0000           2
iter: 198 16:42:04   -27.928375c -2.63  -2.38    +0.0000           7
iter: 199 16:42:11   -27.928412c -3.75  -3.58    +0.0000           5
iter: 200 16:42:17   -27.928412c -4.13  -3.02    +0.0000           4
iter: 201 16:42:23   -27.928412c -4.54  -3.93    +0.0000           4
iter: 202 16:42:26   -27.928413c -4.62  -4.87c   +0.0000           2
iter: 203 16:42:32   -27.928405c -3.26  -2.79    +0.0000           4
iter: 204 16:42:35   -27.928417c -3.89  -4.03c   +0.0000           2
iter: 205 16:42:54   -27.928243c -1.96  -2.35    +0.0000          14
iter: 206 16:43:07   -27.928412c -4.43  -2.78    +0.0000           9
iter: 207 16:43:09   -27.928413c -4.85  -5.00c   +0.0000           1
iter: 208 16:43:19   -27.928394c -2.92  -3.73    +0.0000           7
iter: 209 16:43:25   -27.928414c -4.77  -2.81    +0.0000           4
iter: 210 16:43:28   -27.928414c -4.74  -4.34c   +0.0000           2
iter: 211 16:43:34   -27.928409c -3.76  -3.37    +0.0000           4
iter: 212 16:43:41   -27.928413c -4.40  -4.03c   +0.0000           4
iter: 213 16:43:49   -27.928405c -3.43  -4.56c   +0.0000           6
iter: 214 16:43:55   -27.928414c -4.69  -3.07    +0.0000           4
iter: 215 16:43:57   -27.928413c -4.83  -5.07c   +0.0000           1
iter: 216 16:44:03   -27.928408c -3.63  -3.50    +0.0000           4
iter: 217 16:44:08   -27.928413c -4.53  -3.65    +0.0000           3
iter: 218 16:44:13   -27.928409c -3.57  -2.98    +0.0000           4
iter: 219 16:44:17   -27.928417c -3.93  -4.10c   +0.0000           2
iter: 220 16:44:25   -27.928299c -2.18  -2.98    +0.0000           6
iter: 221 16:44:35   -27.928412c -4.33  -3.35    +0.0000           7
iter: 222 16:44:40   -27.928413c -4.51  -3.61    +0.0000           3
iter: 223 16:44:43   -27.928415c -4.36  -4.11c   +0.0000           2
iter: 224 16:44:49   -27.928405c -3.26  -2.67    +0.0000           4
iter: 225 16:44:55   -27.928413c -3.80  -3.25    +0.0000           4
iter: 226 16:45:02   -27.928408c -3.82  -3.49    +0.0000           5
iter: 227 16:45:08   -27.928413c -4.29  -3.74    +0.0000           4
iter: 228 16:45:16   -27.928409c -3.60  -4.39c   +0.0000           6
iter: 229 16:45:22   -27.928414c -4.49  -3.05    +0.0000           4
iter: 230 16:45:24   -27.928415c -4.64  -4.60c   +0.0000           1
iter: 231 16:45:34   -27.928387c -2.83  -3.99    +0.0000           7
iter: 232 16:45:41   -27.928412c -4.42  -3.30    +0.0000           5
iter: 233 16:45:45   -27.928413c -4.47  -4.52c   +0.0000           2
iter: 234 16:45:52   -27.928392c -2.89  -3.44    +0.0000           5
iter: 235 16:45:59   -27.928414c -4.40  -3.75    +0.0000           5
iter: 236 16:46:05   -27.928413c -4.65  -3.58    +0.0000           4
iter: 237 16:46:07   -27.928414c -4.87  -4.93c   +0.0000           1
iter: 238 16:46:13   -27.928406c -3.45  -3.43    +0.0000           4
iter: 239 16:46:19   -27.928412c -4.34  -3.91    +0.0000           4
iter: 240 16:46:26   -27.928405c -3.33  -3.67    +0.0000           5
iter: 241 16:46:32   -27.928414c -4.69  -2.92    +0.0000           4
iter: 242 16:46:34   -27.928414c -4.93  -5.04c   +0.0000           1
iter: 243 16:46:41   -27.928404c -3.36  -3.89    +0.0000           5
iter: 244 16:46:44   -27.928415c -3.88  -4.13c   +0.0000           2
iter: 245 16:46:54   -27.928259c -1.98  -3.05    +0.0000           7
iter: 246 16:47:02   -27.928412c -3.91  -3.50    +0.0000           5
iter: 247 16:47:08   -27.928413c -3.83  -3.71    +0.0000           4
iter: 248 16:47:13   -27.928412c -4.29  -3.75    +0.0000           4
iter: 249 16:47:15   -27.928413c -4.58  -4.89c   +0.0000           1
iter: 250 16:47:24   -27.928402c -3.01  -3.31    +0.0000           6
iter: 251 16:47:31   -27.928413c -4.87  -4.08c   +0.0000           5
iter: 252 16:47:33   -27.928413c -5.40  -5.39c   +0.0000           1
iter: 253 16:47:35   -27.928413c -4.25  -4.62c   +0.0000           1
iter: 254 16:47:38   -27.928413c -4.15  -4.31c   +0.0000           2
iter: 255 16:47:40   -27.928413c -4.57  -5.23c   +0.0000           1
iter: 256 16:47:42   -27.928413c -4.89  -5.15c   +0.0000           1
iter: 257 16:47:44   -27.928413c -4.79  -5.23c   +0.0000           1
iter: 258 16:47:45   -27.928412c -4.32  -5.10c   +0.0000           1
iter: 259 16:47:47   -27.928413c -4.50  -5.21c   +0.0000           1
iter: 260 16:47:49   -27.928414c -4.77  -5.47c   +0.0000           1
iter: 261 16:47:51   -27.928414c -4.84  -5.45c   +0.0000           1
iter: 262 16:47:53   -27.928414c -4.80  -5.47c   +0.0000           1
iter: 263 16:47:56   -27.928414c -4.47  -5.38c   +0.0000           1
iter: 264 16:47:58   -27.928414c -4.69  -5.63c   +0.0000           1
iter: 265 16:48:00   -27.928415c -4.79  -5.71c   +0.0000           1
iter: 266 16:48:02   -27.928415c -4.76  -5.64c   +0.0000           1
iter: 267 16:48:04   -27.928415c -4.76  -5.68c   +0.0000           1
iter: 268 16:48:05   -27.928415c -5.15  -6.03c   +0.0000           1
iter: 269 16:48:07   -27.928415c -5.19  -5.86c   +0.0000           1
iter: 270 16:48:09   -27.928414c -4.75  -5.66c   +0.0000           1
iter: 271 16:48:12   -27.928414c -4.45  -4.54c   +0.0000           2
iter: 272 16:48:14   -27.928415c -4.92  -5.96c   +0.0000           1
iter: 273 16:48:16   -27.928415c -5.32  -5.68c   +0.0000           1
iter: 274 16:48:18   -27.928415c -5.00  -5.51c   +0.0000           1
iter: 275 16:48:20   -27.928414c -4.38  -5.22c   +0.0000           1
iter: 276 16:48:21   -27.928415c -4.86  -6.01c   +0.0000           1
iter: 277 16:48:25   -27.928415c -4.80  -4.72c   +0.0000           2
iter: 278 16:48:26   -27.928415c -4.74  -5.53c   +0.0000           1
iter: 279 16:48:28   -27.928415c -4.60  -5.48c   +0.0000           1
iter: 280 16:48:33   -27.928415c -4.60  -4.79c   +0.0000           2
iter: 281 16:48:35   -27.928415c -4.76  -5.71c   +0.0000           1
iter: 282 16:48:37   -27.928416c -5.24  -6.00c   +0.0000           1
iter: 283 16:48:39   -27.928415c -4.92  -5.63c   +0.0000           1
iter: 284 16:48:41   -27.928415c -4.66  -5.59c   +0.0000           1
iter: 285 16:48:43   -27.928415c -4.68  -5.73c   +0.0000           1
iter: 286 16:48:46   -27.928415c -4.43  -4.89c   +0.0000           2
iter: 287 16:48:48   -27.928416c -4.80  -5.72c   +0.0000           1
iter: 288 16:48:50   -27.928416c -5.46  -6.15c   +0.0000           1
iter: 289 16:48:52   -27.928416c -5.56  -5.98c   +0.0000           1
iter: 290 16:48:54   -27.928416c -5.70  -6.33c   +0.0000           1
iter: 291 16:48:56   -27.928416c -5.60  -6.37c   +0.0000           1
iter: 292 16:48:57   -27.928416c -5.38  -6.17c   +0.0000           1
iter: 293 16:48:59   -27.928416c -5.62  -6.49c   +0.0000           1
iter: 294 16:49:01   -27.928416c -5.67  -6.32c   +0.0000           1
iter: 295 16:49:05   -27.928416c -5.71  -6.32c   +0.0000           1
iter: 296 16:49:07   -27.928416c -5.48  -6.11c   +0.0000           1
iter: 297 16:49:08   -27.928416c -5.67  -6.43c   +0.0000           1
iter: 298 16:49:10   -27.928416c -5.71  -6.36c   +0.0000           1
iter: 299 16:49:12   -27.928416c -5.51  -6.16c   +0.0000           1
iter: 300 16:49:14   -27.928416c -5.55  -6.22c   +0.0000           1
iter: 301 16:49:16   -27.928416c -5.47  -6.09c   +0.0000           1
iter: 302 16:49:19   -27.928416c -5.02  -4.93c   +0.0000           2
iter: 303 16:49:21   -27.928416c -5.55  -6.11c   +0.0000           1
iter: 304 16:49:22   -27.928416c -6.17c -6.25c   +0.0000           1

Occupied states converged after 713 e/g evaluations
Unoccupied states are not converged.

Converged after 304 iterations.

Dipole moment: (-0.000010, -0.000006, 0.000046) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.158621)
   1 C  ( 0.000000,  0.000000, -0.158616)
   2 H  ( 0.000000,  0.000000,  0.007165)
   3 H  ( 0.000000,  0.000000,  0.007164)
   4 H  ( 0.000000,  0.000000,  0.007164)
   5 H  ( 0.000000,  0.000000,  0.007165)

Energy contributions relative to reference atoms: (reference = -2105.216880)

Kinetic:        +33.545096
Potential:      -34.108580
External:        +0.000000
XC:             -27.457160
Entropy (-ST):   +0.000000
Local:           +0.092228
SIC:             +0.000000
--------------------------
Free energy:    -27.928416
Extrapolated:   -27.928416

Spin contamination: 1.000298 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.71513    1.00000    -24.56261    1.00000
    1    -18.33372    1.00000    -18.69329    1.00000
    2    -15.74406    1.00000    -15.90380    1.00000
    3    -14.52074    1.00000    -14.69483    1.00000
    4    -12.51231    1.00000    -12.53416    1.00000
    5    -10.00865    0.00000    -12.30101    1.00000
    6     -3.73792    0.00000     -5.24401    0.00000
    7     -1.75423    0.00000     -1.30107    0.00000
    8     -1.53055    1.00000     -0.45676    0.00000
    9     -1.23289    0.00000     -0.37104    0.00000
   10      0.19343    0.00000      0.04829    0.00000
   11      1.37924    0.00000      0.46815    0.00000
   12      1.99994    0.00000      0.61024    0.00000
   13      3.61626    0.00000      0.66783    0.00000
   14      4.75292    0.00000      0.66867    0.00000
   15      7.09779    0.00000      0.69898    0.00000

Fermi level: inf

Writing to mixed.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.026     0.026   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.418     0.001   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.210     0.210   0.0% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.107     0.004   0.0% |
  Communicate from 1D:                       0.023     0.023   0.0% |
  Communicate from 2D:                       0.018     0.018   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.021     0.021   0.0% |
  FFT 1D:                                    0.009     0.009   0.0% |
  FFT 2D:                                    0.012     0.012   0.0% |
 XC 3D grid:                                 1.079     1.079   0.0% |
 vbar:                                       0.003     0.003   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                5763.877     2.406   0.0% |
 Apply hamiltonian:                          0.169     0.169   0.0% |
 Density:                                    0.024     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.019     0.019   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                5756.880    22.445   0.4% |
  Get Search Direction:                     90.828    90.828   1.6% ||
  Inner loop:                             5637.443    86.827   1.5% ||
   Energy and gradients:                   751.120    16.986   0.3% |
    Unitary gradients:                      32.416    32.416   0.6% |
    e/g grid calculations:                 701.717    14.056   0.2% |
     Apply hamiltonian:                    687.661   687.661  11.8% |----|
   Unitary matrix:                           1.851     1.851   0.0% |
   Update Kohn-Sham energy:               4797.645     0.180   0.0% |
    Density:                               103.018     0.089   0.0% |
     Atomic density matrices:               10.811    10.811   0.2% |
     Mix:                                   76.551    76.551   1.3% ||
     Multipole moments:                      0.726     0.726   0.0% |
     Pseudo density:                        14.841    14.770   0.3% |
      Symmetrize density:                    0.071     0.071   0.0% |
    Hamiltonian:                          4694.446     5.171   0.1% |
     Atomic:                                 0.839     0.827   0.0% |
      XC Correction:                         0.013     0.013   0.0% |
     Calculate atomic Hamiltonians:          1.311     1.311   0.0% |
     Communicate:                          360.913   360.913   6.2% |-|
     Hartree integrate/restrict:            69.673    69.673   1.2% |
     New Kinetic Energy:                    49.013    49.013   0.8% |
     Poisson:                              375.474    12.734   0.2% |
      Communicate from 1D:                  77.535    77.535   1.3% ||
      Communicate from 2D:                  70.021    70.021   1.2% |
      Communicate to 1D:                    64.441    64.441   1.1% |
      Communicate to 2D:                    80.066    80.066   1.4% ||
      FFT 1D:                               30.355    30.355   0.5% |
      FFT 2D:                               40.323    40.323   0.7% |
     XC 3D grid:                          3823.896  3823.896  65.7% |-------------------------|
     vbar:                                   8.155     8.155   0.1% |
  Orthonormalize:                            6.164     0.128   0.0% |
   calc_s_matrix:                            1.024     1.024   0.0% |
   inverse-cholesky:                         0.992     0.992   0.0% |
   projections:                              0.089     0.089   0.0% |
   rotate_psi_s:                             3.930     3.930   0.1% |
 Hamiltonian:                                1.144     0.001   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.089     0.089   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.012     0.012   0.0% |
  Poisson:                                   0.091     0.003   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.017     0.017   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.019     0.019   0.0% |
   FFT 1D:                                   0.007     0.007   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.931     0.931   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.024     0.000   0.0% |
  Orthonormalize:                            0.024     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.007     0.007   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.013     0.013   0.0% |
 Subspace diag:                              3.231     0.005   0.0% |
  calc_h_matrix:                             2.961     0.085   0.0% |
   Apply hamiltonian:                        2.875     2.875   0.0% |
  diagonalize:                               0.051     0.051   0.0% |
  rotate_psi:                                0.214     0.214   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      56.787    56.787   1.0% |
-------------------------------------------------------------------
Total:                                              5822.109 100.0%

Memory usage: 852.45 MiB
Date: Mon Oct  2 16:49:26 2023
